Bovine Metabolome Database: Showing structure for BMDB0012162 (4-Methoxytyramine)

1748
  -OEChem-09042100253D

25 25  0     0  0  0  0  0  0999 V2000
   -3.0672   -0.4051   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.0886   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.0891    0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -0.0008   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.1044   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.0395    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    1.0506   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -1.3560   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.9537   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.2980   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -1.4529   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.5253    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.8146   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.9267   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -0.9793    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    0.7709    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    2.0291   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.2634   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.4312   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.9598    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.6572    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    1.8414   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.3365    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -1.4499    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826   -0.5616    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
10
2
7
9
5
8
11
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.28
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.45
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
000006D400000001

> <PUBCHEM_MMFF94_ENERGY>
32.7162

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409736161881465235
11132069 177 18201443588146550351
11769659 78 16298670593714327483
12119455 92 16988559096000949542
12251169 10 18410570717219409096
124424 183 17822286912161532455
12932764 1 17846777378076114230
13024252 1 13334730198273618093
14325111 11 18340483362103292164
15219456 202 17987800700910741086
16945 1 18411986874883932031
17846911 113 18343862220958574715
19026448 4 15554181332019105687
19026448 5 16081095882709030951
20510252 161 18272652311952788632
20645464 45 17847059986871313390
20653085 51 13829838162784910842
20871998 184 18412261714041075412
23402539 116 18341600538731252831
2748010 2 18123479284479086007
369184 2 17988917868948552206

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.15
1.45
0.91
4.1
0.35
0.19
-0.26
2.7
-0.81
-0.18
-0.04
-0.1
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.827

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012162 (4-Methoxytyramine)

Structure for BMDB0012162 (4-Methoxytyramine)